[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine

C48H59ClN14O8S2 — CID 162018311

About [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine (PubChem CID 162018311) has the molecular formula C48H59ClN14O8S2 and a molecular weight of 1059.68 g/mol. Its IUPAC name is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine.

Molecular Properties

• Compound Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine
• PubChem CID: 162018311
• Molecular Formula: C48H59ClN14O8S2
• Molecular Weight: 1059.68 g/mol
• Exact Mass: 1058.38
• IUPAC Name: [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine
• SMILES: CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)s3)cc2)CC1.COCCN.COCCNc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H29N7O4S.C21H21ClN6O3S.C3H9NO/c1-29-10-12-30(13-11-29)18-6-4-17(5-7-18)27-24-28-23(25)22(36-24)21(32)16-3-8-19(26-9-14-35-2)20(15-16)31(33)34;1-26-8-10-27(11-9-26)15-5-3-14(4-6-15)24-21-25-20(23)19(32-21)18(29)13-2-7-16(22)17(12-13)28(30)31;1-5-3-2-4/h3-8,15,26H,9-14,25H2,1-2H3,(H,27,28);2-7,12H,8-11,23H2,1H3,(H,24,25);2-4H2,1H3
• InChIKey: YUKIWJUESABATO-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 291.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1059.68
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine?

The IUPAC name of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine (CID 162018311) is [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine.

What is the SMILES notation for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine?

The canonical SMILES for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine is CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)s3)cc2)CC1.COCCN.COCCNc1ccc(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)cc1[N+](=O)[O-].

What is the InChIKey of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine?

The InChIKey is YUKIWJUESABATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S.C21H21ClN6O3S.C3H9NO/c1-29-10-12-30(13-11-29)18-6-4-17(5-7-18)27-24-28-23(25)22(36-24)21(32)16-3-8-19(26-9-14-35-2)20(15-16)31(33)34;1-26-8-10-27(11-9-26)15-5-3-14(4-6-15)24-21-25-20(23)19(32-21)18(29)13-2-7-16(22)17(12-13)28(30)31;1-5-3-2-4/h3-8,15,26H,9-14,25H2,1-2H3,(H,27,28);2-7,12H,8-11,23H2,1H3,(H,24,25);2-4H2,1H3.

What are the key properties of [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine?

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine has a molecular weight of 1059.68 g/mol, XLogP of 7.02, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-chloro-3-nitrophenyl)methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone;2-methoxyethanamine is sourced from PubChem (CID 162018311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).